arXiv subjects

Geunsik Lee

Publications and source records attributed to Geunsik Lee.

21 records · Page 2Linked to original sources

arXiv2011

Electron correlation induced small anisotropy in iron-based superconductors

We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering the Fe 3d electron correlation using the DMFT, the bandwidth near the Fermi level is substantially suppressed compared to the conventional DFT calculation. Because of the different renormalization factors of each 3d orbital, the DMFT gives considerably reduced electrical anisotropy compared to the DFT results, which explains the unusually small anisotropic resistivity and superconducting property observed in the iron-based superconductors. We suggest that the electron correlation effect should be considered to explain the anisotropic transport properties of the general d/f valence electron system.

cond-mat.str-el↗

arXiv2010

Isotope Effect on the Thermal Conductivity of Graphene

The thermal conductivity (TC) of isolated graphene with different concentrations of isotopes (C13) is studied with equilibrium molecular dynamics method at 300K. In the limit of pure C12 or C13 graphene, TC of graphene in zigzag and armchair directions are ~630 W/mK and ~1000W/mK, respectively. We find that the TC of graphene can be maximally reduced by ~80%, in both armchair and zigzag directions, when a random distribution of C12 and C13 is assumed at different doping concentrations. Therefore, our simulation results suggest an effective way to tune the TC of graphene without changing its atomic and electronic structure, thus yielding a promising application for nanoelectronics and thermoelectricity of graphene based nano-device.

cond-mat.mtrl-sci↗

arXiv2009

Ozone adsorption on graphene: ab initio study and experimental validation

We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with graphene to form an epoxide group and an oxygen molecule. The activation energy barrier from physisorption to chemisorption is 0.72 eV, and the chemisorbed state has the binding energy of 0.33 eV. These binding energies and energy barrier indicate that the ozone adsorption on graphene is gentle and reversible. Atomic layer deposition experiment on ozone treated graphite has confirmed the presence of uniform hydrophilic groups on graphene basal plane. This finding can be applied to diverse chemical functionalization of graphene basal planes.

cond-mat.mtrl-sci↗